3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

C14H19NO4S — CID 103153355

IUPAC3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCOC(CNC(=O)c1ccc(CSC)cc1)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-12(7-13(16)17)8-15-14(18)11-5-3-10(4-6-11)9-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMXMPGXWVAXDREJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.77
Rot. Bonds8

About 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (PubChem CID 103153355) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
PubChem CID103153355
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCOC(CNC(=O)c1ccc(CSC)cc1)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-12(7-13(16)17)8-15-14(18)11-5-3-10(4-6-11)9-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyMXMPGXWVAXDREJ-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
CID 65031383
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 103153043
N-(2-hydroxy-4-methylpentyl)-4-(methylsulfanylmethyl)benzamide
CID 103771543
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
N-[2-(diethylamino)-2-phenylethyl]-4-(methylsulfanylmethyl)benzamide
CID 18167081
4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methoxybutanoic acid
CID 103157035
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110888923
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (CID 103153355) is 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is COC(CNC(=O)c1ccc(CSC)cc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The InChIKey is MXMPGXWVAXDREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-12(7-13(16)17)8-15-14(18)11-5-3-10(4-6-11)9-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 103153355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).